Cl
PAW-potentials:
name |
valence electrons |
frozen core electrons |
---|---|---|
default |
7 |
10 |
7 valence electrons
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
---|---|---|---|
3s |
2 |
-20.689 |
1.50 |
3p |
5 |
-8.594 |
1.50 |
s |
0 |
6.523 |
1.50 |
p |
0 |
18.617 |
1.50 |
d |
0 |
0.000 |
1.50 |
The figure shows convergence of the absolute FCC-energy (blue lines) and BCC-FCC energy difference (orange lines) relative to converged numbers (plane-wave calculation at 1200 eV).

mode |
E(FCC) [eV/atom] |
E(BCC) [eV/atom] |
E(BCC)-E(FCC) [eV/atom] |
---|---|---|---|
PW(ecut=1200) |
-0.907 |
-0.956 |
-0.049 |
FD(h=0.13,0.12) |
-0.898 |
-0.949 |
-0.051 |
LCAO(h=0.13,0.12) |
-0.757 |
-0.812 |
-0.055 |
Egg-box errors in finite-difference mode:
grid-spacing [Å] |
energy variation [meV] |
---|---|
0.13 |
0.477 |
0.16 |
0.764 |
0.21 |
0.807 |